ethyl 13-(furan-2-yl)-4-(2-hydroxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate

C22H18N4O5 — CID 4975970

IUPACethyl 13-(furan-2-yl)-4-(2-hydroxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate
SMILESCCOC(=O)C1=C(C)Oc2ncn3nc(-c4ccccc4O)nc3c2C1c1ccco1
InChIInChI=1S/C22H18N4O5/c1-3-29-22(28)16-12(2)31-21-18(17(16)15-9-6-10-30-15)20-24-19(25-26(20)11-23-21)13-7-4-5-8-14(13)27/h4-11,17,27H,3H2,1-2H3
InChIKeyQRPDRZQNNCNGSU-UHFFFAOYSA-N
MW418.41 g/mol
LogP3.45
Rot. Bonds4

About ethyl 13-(furan-2-yl)-4-(2-hydroxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate

ethyl 13-(furan-2-yl)-4-(2-hydroxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate (PubChem CID 4975970) has the molecular formula C22H18N4O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is ethyl 13-(furan-2-yl)-4-(2-hydroxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate.

Molecular Properties

Compound Nameethyl 13-(furan-2-yl)-4-(2-hydroxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate
PubChem CID4975970
Molecular FormulaC22H18N4O5
Molecular Weight418.41 g/mol
Exact Mass418.13
IUPAC Nameethyl 13-(furan-2-yl)-4-(2-hydroxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate
SMILESCCOC(=O)C1=C(C)Oc2ncn3nc(-c4ccccc4O)nc3c2C1c1ccco1
InChIInChI=1S/C22H18N4O5/c1-3-29-22(28)16-12(2)31-21-18(17(16)15-9-6-10-30-15)20-24-19(25-26(20)11-23-21)13-7-4-5-8-14(13)27/h4-11,17,27H,3H2,1-2H3
InChIKeyQRPDRZQNNCNGSU-UHFFFAOYSA-N
XLogP3.45
TPSA111.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 13-(furan-2-yl)-4-(2-hydroxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate with MolForge

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Related Compounds

1-[13-(furan-2-yl)-4-(3-hydroxynaphthalen-2-yl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
CID 4899128
ethyl 4-(2-aminophenyl)-13-(4-methoxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate
CID 4893007
1-[(13S)-13-(furan-2-yl)-4-(4-methoxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
CID 7641293
1-[(13R)-4-[4-(dimethylamino)phenyl]-13-(furan-2-yl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
CID 7640649
1-[(13S)-13-(furan-2-yl)-11-methyl-4-(3-methylphenyl)-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
CID 7640835
ethyl 11-methyl-13-phenyl-4-pyridin-3-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate
CID 4975722
2-[(2S)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]phenol
CID 136755642
(2S)-2-(furan-2-yl)-6-methyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 7643996
(9S)-9-(furan-2-yl)-13-methyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 7643837
2-[(2S)-2-(3,4-dimethoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]phenol
CID 136791855
1-[(13R)-11-methyl-4-(phenoxymethyl)-13-phenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
CID 7640628
1-[4-amino-5-(furan-2-yl)-7-methyl-5H-pyrano[2,3-d]pyrimidin-6-yl]ethanone
CID 5158801

Frequently Asked Questions

What is the IUPAC name of ethyl 13-(furan-2-yl)-4-(2-hydroxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate?
The IUPAC name of ethyl 13-(furan-2-yl)-4-(2-hydroxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate (CID 4975970) is ethyl 13-(furan-2-yl)-4-(2-hydroxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate.
What is the SMILES notation for ethyl 13-(furan-2-yl)-4-(2-hydroxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate?
The canonical SMILES for ethyl 13-(furan-2-yl)-4-(2-hydroxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate is CCOC(=O)C1=C(C)Oc2ncn3nc(-c4ccccc4O)nc3c2C1c1ccco1.
What is the InChIKey of ethyl 13-(furan-2-yl)-4-(2-hydroxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate?
The InChIKey is QRPDRZQNNCNGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5/c1-3-29-22(28)16-12(2)31-21-18(17(16)15-9-6-10-30-15)20-24-19(25-26(20)11-23-21)13-7-4-5-8-14(13)27/h4-11,17,27H,3H2,1-2H3.
What are the key properties of ethyl 13-(furan-2-yl)-4-(2-hydroxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate?
ethyl 13-(furan-2-yl)-4-(2-hydroxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate has a molecular weight of 418.41 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 13-(furan-2-yl)-4-(2-hydroxyphenyl)-11-methyl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-12-carboxylate is sourced from PubChem (CID 4975970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).